N'-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]butanediamide

C60H68F3N11O12 — CID 147881665

IUPACN'-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]butanediamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(CCCNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIInChI=1S/C60H68F3N11O12/c1-40-10-11-42(35-41(40)13-15-45-37-67-50-9-3-23-68-74(45)50)56(79)69-44-14-12-43(47(36-44)60(61,62)63)38-72-27-25-71(26-28-72)24-4-20-64-51(75)18-19-52(76)65-21-5-29-83-31-33-85-34-32-84-30-6-22-66-54(78)39-86-49-8-2-7-46-55(49)59(82)73(58(46)81)48-16-17-53(77)70-57(48)80/h2-3,7-12,14,23,35-37,48H,4-6,16-22,24-34,38-39H2,1H3,(H,64,75)(H,65,76)(H,66,78)(H,69,79)(H,70,77,80)
InChIKeyIANZSFJVOZSARQ-UHFFFAOYSA-N
MW1192.26 g/mol
LogP3.66
Rot. Bonds29

About N'-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]butanediamide

N'-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]butanediamide (PubChem CID 147881665) has the molecular formula C60H68F3N11O12 and a molecular weight of 1192.26 g/mol. Its IUPAC name is N'-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]butanediamide.

Molecular Properties

Compound NameN'-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]butanediamide
PubChem CID147881665
Molecular FormulaC60H68F3N11O12
Molecular Weight1192.26 g/mol
Exact Mass1191.50
IUPAC NameN'-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]butanediamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(CCCNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIInChI=1S/C60H68F3N11O12/c1-40-10-11-42(35-41(40)13-15-45-37-67-50-9-3-23-68-74(45)50)56(79)69-44-14-12-43(47(36-44)60(61,62)63)38-72-27-25-71(26-28-72)24-4-20-64-51(75)18-19-52(76)65-21-5-29-83-31-33-85-34-32-84-30-6-22-66-54(78)39-86-49-8-2-7-46-55(49)59(82)73(58(46)81)48-16-17-53(77)70-57(48)80/h2-3,7-12,14,23,35-37,48H,4-6,16-22,24-34,38-39H2,1H3,(H,64,75)(H,65,76)(H,66,78)(H,69,79)(H,70,77,80)
InChIKeyIANZSFJVOZSARQ-UHFFFAOYSA-N
XLogP3.66
TPSA273.54 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds29
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001192.26
LogP ≤ 53.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N'-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]butanediamide?
The IUPAC name of N'-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]butanediamide (CID 147881665) is N'-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]butanediamide.
What is the SMILES notation for N'-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]butanediamide?
The canonical SMILES for N'-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]butanediamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(CCCNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)COc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.
What is the InChIKey of N'-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]butanediamide?
The InChIKey is IANZSFJVOZSARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H68F3N11O12/c1-40-10-11-42(35-41(40)13-15-45-37-67-50-9-3-23-68-74(45)50)56(79)69-44-14-12-43(47(36-44)60(61,62)63)38-72-27-25-71(26-28-72)24-4-20-64-51(75)18-19-52(76)65-21-5-29-83-31-33-85-34-32-84-30-6-22-66-54(78)39-86-49-8-2-7-46-55(49)59(82)73(58(46)81)48-16-17-53(77)70-57(48)80/h2-3,7-12,14,23,35-37,48H,4-6,16-22,24-34,38-39H2,1H3,(H,64,75)(H,65,76)(H,66,78)(H,69,79)(H,70,77,80).
What are the key properties of N'-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]butanediamide?
N'-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]butanediamide has a molecular weight of 1192.26 g/mol, XLogP of 3.66, 29 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propyl]-N-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]butanediamide is sourced from PubChem (CID 147881665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).